[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate

C35H42N4O6 — CID 59447924

IUPAC[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate
SMILESCC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNC[C@H]1Cc1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C35H42N4O6/c1-26(40)37-17-16-29-7-3-5-9-33(29)45-32-8-4-2-6-28(32)12-15-34(41)39-19-18-36-25-30(39)24-27-10-13-31(14-11-27)44-35(42)38-20-22-43-23-21-38/h2-11,13-14,30,36H,12,15-25H2,1H3,(H,37,40)/t30-/m1/s1
InChIKeyAQQLPCCTGGXDLI-SSEXGKCCSA-N
MW614.74 g/mol
LogP3.96
Rot. Bonds11

About [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate

[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate (PubChem CID 59447924) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate
PubChem CID59447924
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate
SMILESCC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNC[C@H]1Cc1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C35H42N4O6/c1-26(40)37-17-16-29-7-3-5-9-33(29)45-32-8-4-2-6-28(32)12-15-34(41)39-19-18-36-25-30(39)24-27-10-13-31(14-11-27)44-35(42)38-20-22-43-23-21-38/h2-11,13-14,30,36H,12,15-25H2,1H3,(H,37,40)/t30-/m1/s1
InChIKeyAQQLPCCTGGXDLI-SSEXGKCCSA-N
XLogP3.96
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]ethyl]acetamide
CID 68669130
N-[3-[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]propyl]acetamide
CID 24986119
[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate
CID 24984444
1-[(2R)-2-benzylpiperazin-1-yl]-3-(2-phenoxyphenyl)propan-1-one
CID 16752759
N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide
CID 68669304
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide
CID 68669026
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide
CID 68669827
N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide
CID 68669015
3-(2-benzylphenyl)-1-(2-benzylpiperazin-1-yl)propan-1-one
CID 68669114
1-(2-benzylpiperazin-1-yl)-2-(2-phenoxyphenyl)ethanone
CID 68668878
N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 24986118
N-[1-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide
CID 68669494

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate (CID 59447924) is [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate is CC(=O)NCCc1ccccc1Oc1ccccc1CCC(=O)N1CCNC[C@H]1Cc1ccc(OC(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
The InChIKey is AQQLPCCTGGXDLI-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-26(40)37-17-16-29-7-3-5-9-33(29)45-32-8-4-2-6-28(32)12-15-34(41)39-19-18-36-25-30(39)24-27-10-13-31(14-11-27)44-35(42)38-20-22-43-23-21-38/h2-11,13-14,30,36H,12,15-25H2,1H3,(H,37,40)/t30-/m1/s1.
What are the key properties of [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate?
[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate has a molecular weight of 614.74 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 59447924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).